(2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one

C45H76O8Si — CID 10865609

About (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one (PubChem CID 10865609) has the molecular formula C45H76O8Si and a molecular weight of 773.18 g/mol. Its IUPAC name is (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one
• PubChem CID: 10865609
• Molecular Formula: C45H76O8Si
• Molecular Weight: 773.18 g/mol
• Exact Mass: 772.53
• IUPAC Name: (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@@H](O)C#CC#CCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1
• InChI: InChI=1S/C45H76O8Si/c1-9-10-11-12-13-14-15-16-20-23-27-40(49-34-48-6)42-30-31-43(52-42)41-29-24-28-39(51-41)38(46)26-22-19-17-18-21-25-37(53-54(7,8)45(3,4)5)33-36-32-35(2)50-44(36)47/h32,35,37-43,46H,9-16,18,20-21,23-25,27-31,33-34H2,1-8H3/t35-,37+,38-,39-,40+,41+,42+,43+/m0/s1
• InChIKey: MIORIZFKERFTDE-DHGPBEMMSA-N
• XLogP: 9.96
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.18
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one (CID 10865609) is (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@@H](O)C#CC#CCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1.

What is the InChIKey of (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one?

The InChIKey is MIORIZFKERFTDE-DHGPBEMMSA-N. The full InChI is InChI=1S/C45H76O8Si/c1-9-10-11-12-13-14-15-16-20-23-27-40(49-34-48-6)42-30-31-43(52-42)41-29-24-28-39(51-41)38(46)26-22-19-17-18-21-25-37(53-54(7,8)45(3,4)5)33-36-32-35(2)50-44(36)47/h32,35,37-43,46H,9-16,18,20-21,23-25,27-31,33-34H2,1-8H3/t35-,37+,38-,39-,40+,41+,42+,43+/m0/s1.

What are the key properties of (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one has a molecular weight of 773.18 g/mol, XLogP of 9.96, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10865609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).